Force field of para- and metabenzyne diradicals: A multireference coupled-cluster study
Bibliographic record
Abstract
The reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that exploits a modest size MR CISD wave function as an external source for a small subset of the most important (primary) triples and quadruples to account for quasidegeneracy due to a MR nature of the states considered, as well as its RMR CCSD(T) version corrected for the secondary triples, are employed to compute fundamental vibrational frequencies for the para- and metabenzene diradicals. A comparison is made with the available experimental data and with other methods, namely, the state selective or Mukherjee CCSD and completely renormalized, size-extensive version of CCSD(T), the so-called CR-CC(2,3), methods. Both the restricted Hartree-Fock and multiconfiguration self-consistent-field (MCSCF) molecular orbitals (MOs) are employed. The four-reference RMR CCSD using MCSCF MOs gives particularly satisfactory results. The breakdown of CCSD(T) and shortcomings of some other approaches are pointed out and the role of invariance with respect to MO rotation is analyzed. Correlation with triplet-singlet splittings is also pointed out.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".